4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

C24H30N4O4S2 — CID 41115169

About 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 41115169) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
• PubChem CID: 41115169
• Molecular Formula: C24H30N4O4S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.17
• IUPAC Name: 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
• SMILES: CCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CC)CC)cc4)CC3)sc2c1
• InChI: InChI=1S/C24H30N4O4S2/c1-4-28(5-2)34(30,31)20-10-7-18(8-11-20)23(29)26-13-15-27(16-14-26)24-25-21-12-9-19(32-6-3)17-22(21)33-24/h7-12,17H,4-6,13-16H2,1-3H3
• InChIKey: MUFGPURGELTFDX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?

The IUPAC name of 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (CID 41115169) is 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.

What is the SMILES notation for 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?

The canonical SMILES for 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is CCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CC)CC)cc4)CC3)sc2c1.

What is the InChIKey of 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?

The InChIKey is MUFGPURGELTFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-4-28(5-2)34(30,31)20-10-7-18(8-11-20)23(29)26-13-15-27(16-14-26)24-25-21-12-9-19(32-6-3)17-22(21)33-24/h7-12,17H,4-6,13-16H2,1-3H3.

What are the key properties of 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?

4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 502.66 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 41115169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).